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CAS 1019062-29-3 5-ethylsulfonyl-1-methyltetrazole molecular structure lightbox
CAS RN: 1019062-29-3

5-ethylsulfonyl-1-methyltetrazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260129 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1019062-29-3
  • Purity/Analytical Methods: >99.0%
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1019062-29-3 / 5-ethylsulfonyl-1-methyltetrazole

5-(ethylsulfonyl)-1-methyl-1H-tetrazole | 5-ethylsulfonyl-1-methyltetrazole | MFCD09880618

Standard CAS: 1019062-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1019062-29-3
Multi CAS
No
Molecular Formula
C4H8N4O2S
Molecular Weight
176.200000
Exact Mass
176.036797
SMILES
CCS(=O)(=O)C1=NN=NN1C
InChI
InChI=1S/C4H8N4O2S/c1-3-11(9,10)4-5-6-7-8(4)2/h3H2,1-2H3
InChIKey
YVTCNDZZOZJPRU-UHFFFAOYSA-N
Synonyms
5-(ethylsulfonyl)-1-methyl-1H-tetrazole 5-ethylsulfonyl-1-methyltetrazole MFCD09880618 5-(ethanesulfonyl)-1-methyl-1H-1,2,3,4-tetrazole SCHEMBL2581797

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
36.52
TPSA
77.74

LogP / Solubility

WLOGP
-1
MLOGP
-0.88
XLogP3
-0.5
Consensus LogP
-0.79
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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